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Dy5ScGe4

Alexandria ALEX

Alex-ID: agm003655232 · Space group: C2/m (#12)

Basic Information

Formula
Dy5ScGe4
Alex-ID
agm003655232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.24
ų
Cell a
4.8513
Å
Cell b
6.8147
Å
Cell c
10.5080
Å
α angle
130.37
°
β angle
103.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ScGe4
Dy
5.00 · 50.0%
Sc
1.00 · 10.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2152
eV/atom
Formation energy
-0.6215
eV/atom
Corrected total energy
-54.0342
eV
Raw total energy
-54.0342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
5.5339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_166_spg12

Decomposition

Dy4Ge3 Dy2Sc3Ge4 Dy5Ge3

Computed at

2022-04-08 01:26:41.085639

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003655232).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003655232
data_agm003655232
_cell_length_a     4.85133
_cell_length_b     6.81472
_cell_length_c     10.50796
_cell_angle_alpha  130.36914
_cell_angle_beta   103.34656
_cell_angle_gamma  90.00000
_cell_volume       252.23688
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.83623 0.67903 0.67245 1.00000
  Dy2 Dy 0.83555 0.16939 0.67109 1.00000
  Dy3 Dy 0.16445 0.83061 0.32891 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.16377 0.32097 0.32755 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.32264 0.89412 0.64527 1.00000
  Ge2 Ge 0.99107 0.74218 0.98214 1.00000
  Ge3 Ge 0.67736 0.10588 0.35473 1.00000
  Ge4 Ge 0.00893 0.25782 0.01786 1.00000
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